Result: Automatised Pharmacophoric Deconvolution of Plant Extracts, application to Cinchona bark crude extract

This method is based on the automatic acquisition of a standard set of NMR experiments from a medium size set of samples differing by their bioactivity. From this raw data, an analysis pipeline is run and the data is analysed by leveraging machine learning approaches in order to extract the spectral fingerprints of the active compounds. The optimal conditions for the analysis are determined, and tested on two different system, a synthetic sample where a single active molecule is to be isolated and characterized, and a complex bioactive matrix with synergetic interactions between the components. The method allows the identification of the active compounds and performs a pharmacophoric deconvolution. The program is made freely available on internet, with an interactive visualisation of the statistical analysis, at plasmodesma.igbmc.science.